N-[(2S)-4-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide

• ChemBase编号: 760623
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)[C@@H](NC(=O)C)CCSC)CC2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)NC(=O)C
• InChI: InChI=1S/C18H27N5O3S/c1-13(24)21-15(4-10-27-2)18(25)23-5-3-14-16(11-23)19-12-20-17(14)22-6-8-26-9-7-22/h12,15H,3-11H2,1-2H3,(H,21,24)/t15-/m0/s1
• InChIKey: GTCZVUKRVZPOPG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-(methylsulfanyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxobutan-2-yl]acetamide
• 别名: N-{(1S)-3-(methylthio)-1-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]propyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.316335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07853453
• LogD (pH = 7.4): -0.061923493
• Log P: -0.061702725
• 摩尔折射率: 106.5263 cm^3
• 极化性: 40.221912 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.99
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6